2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine

C15H18N4O2S — CID 111349714

IUPAC2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N4O2S/c1-16-15(17-8-7-14-6-3-9-22-14)18-11-12-4-2-5-13(10-12)19(20)21/h2-6,9-10H,7-8,11H2,1H3,(H2,16,17,18)
InChIKeyKDJCKBHYRJZULC-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.56
Rot. Bonds6

About 2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine

2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111349714) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111349714
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N4O2S/c1-16-15(17-8-7-14-6-3-9-22-14)18-11-12-4-2-5-13(10-12)19(20)21/h2-6,9-10H,7-8,11H2,1H3,(H2,16,17,18)
InChIKeyKDJCKBHYRJZULC-UHFFFAOYSA-N
XLogP2.56
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350315
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111230021
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
N-ethyl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111350186
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111361806
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111775484
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111590071
2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111580397
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349710
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111629363
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248102
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111719845

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine (CID 111349714) is 2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine is C/N=C(\NCCc1cccs1)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is KDJCKBHYRJZULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-16-15(17-8-7-14-6-3-9-22-14)18-11-12-4-2-5-13(10-12)19(20)21/h2-6,9-10H,7-8,11H2,1H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 318.40 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111349714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).